methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate

C22H27FO3S — CID 70517793

IUPACmethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CSCCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C22H27FO3S/c1-14-9-15(2)19(7-8-27-13-18(24)12-22(25)26-4)20(10-14)17-5-6-21(23)16(3)11-17/h5-6,9-11,18,24H,7-8,12-13H2,1-4H3
InChIKeyDRXCJCNNICAGAI-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.62
Rot. Bonds8

About methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate

methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate (PubChem CID 70517793) has the molecular formula C22H27FO3S and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate
PubChem CID70517793
Molecular FormulaC22H27FO3S
Molecular Weight390.52 g/mol
Exact Mass390.17
IUPAC Namemethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CSCCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C22H27FO3S/c1-14-9-15(2)19(7-8-27-13-18(24)12-22(25)26-4)20(10-14)17-5-6-21(23)16(3)11-17/h5-6,9-11,18,24H,7-8,12-13H2,1-4H3
InChIKeyDRXCJCNNICAGAI-UHFFFAOYSA-N
XLogP4.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate with MolForge

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Related Compounds

2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid
CID 54336084
4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid
CID 70518909
2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 57233076
(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-1-en-1-ol
CID 70518405
methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate
CID 115123341
2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 67861228
[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate
CID 70521640
methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate
CID 111753417
methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate
CID 111753440
methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate
CID 54417663
[(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium
CID 67853155
[(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium
CID 67853144

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate?
The IUPAC name of methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate (CID 70517793) is methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate.
What is the SMILES notation for methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate?
The canonical SMILES for methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate is COC(=O)CC(O)CSCCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1.
What is the InChIKey of methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate?
The InChIKey is DRXCJCNNICAGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO3S/c1-14-9-15(2)19(7-8-27-13-18(24)12-22(25)26-4)20(10-14)17-5-6-21(23)16(3)11-17/h5-6,9-11,18,24H,7-8,12-13H2,1-4H3.
What are the key properties of methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate?
methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate has a molecular weight of 390.52 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate is sourced from PubChem (CID 70517793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).